(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C33H58N2O7 — CID 71081755

About (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 71081755) has the molecular formula C33H58N2O7 and a molecular weight of 594.83 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 71081755
• Molecular Formula: C33H58N2O7
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.42
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC2CCOC)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C33H58N2O7/c1-22(2)26(17-24-9-10-31(40-7)32(18-24)42-14-8-13-38-5)19-28(34)30(36)20-27(23(3)4)33(37)35-29-12-16-41-21-25(29)11-15-39-6/h9-10,18,22-23,25-30,36H,8,11-17,19-21,34H2,1-7H3,(H,35,37)/t25?,26-,27-,28-,29?,30-/m0/s1
• InChIKey: UCYNAEJTWMBEFS-WIJRZASSSA-N
• XLogP: 4.22
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 71081755) is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC2CCOC)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is UCYNAEJTWMBEFS-WIJRZASSSA-N. The full InChI is InChI=1S/C33H58N2O7/c1-22(2)26(17-24-9-10-31(40-7)32(18-24)42-14-8-13-38-5)19-28(34)30(36)20-27(23(3)4)33(37)35-29-12-16-41-21-25(29)11-15-39-6/h9-10,18,22-23,25-30,36H,8,11-17,19-21,34H2,1-7H3,(H,35,37)/t25?,26-,27-,28-,29?,30-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 594.83 g/mol, XLogP of 4.22, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(2-methoxyethyl)oxan-4-yl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 71081755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).